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PUBCHEM-ZINC05118767

MMsINC code: MMs03205319

Type: Tautomer
Formula: C₂₀H₂₁N₃O₅S

SMILES:

s1cccc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H21N3O5S/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,16-17H,5,9-10H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6091 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.4575	SlogP: 2.655	Reactive groups: 0

Topological Properties
Globularity: 0.128494	Sterimol/B1: 3.77223	Sterimol/B2: 4.55232	Sterimol/B3: 5.63522
Sterimol/B4: 6.80784	Sterimol/L: 15.4859

Surface and Volume Properties
Accessible surface: 600.468	Positive charged surface: 351.262	Negative charged surface: 249.205	Volume: 366.75
Hydrophobic surface: 418.078	Hydrophilic surface: 182.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03205317
PUBCHEM-ZINC05118767